N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide

C20H25N7O2S — CID 31123680

IUPACN-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C20H25N7O2S/c1-13(2)16(24-19(28)15-5-4-10-30-15)20(29)27-8-6-26(7-9-27)18-14-11-23-25(3)17(14)21-12-22-18/h4-5,10-13,16H,6-9H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyMCZNHNQDDRTOJZ-MRXNPFEDSA-N
MW427.53 g/mol
LogP1.53
Rot. Bonds5

About N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 31123680) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID31123680
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC NameN-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C20H25N7O2S/c1-13(2)16(24-19(28)15-5-4-10-30-15)20(29)27-8-6-26(7-9-27)18-14-11-23-25(3)17(14)21-12-22-18/h4-5,10-13,16H,6-9H2,1-3H3,(H,24,28)/t16-/m1/s1
InChIKeyMCZNHNQDDRTOJZ-MRXNPFEDSA-N
XLogP1.53
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
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CID 86926544
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 9255524
N-[1-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134021620
N-[1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 110880549
2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 16617311
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CID 30832848
N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 42099787
1-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 31290694
2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797541
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 112808893
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 31123680) is N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1.
What is the InChIKey of N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is MCZNHNQDDRTOJZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-13(2)16(24-19(28)15-5-4-10-30-15)20(29)27-8-6-26(7-9-27)18-14-11-23-25(3)17(14)21-12-22-18/h4-5,10-13,16H,6-9H2,1-3H3,(H,24,28)/t16-/m1/s1.
What are the key properties of N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 31123680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).